Effects of Structure and Composition of Adsorbents on Competitive Adsorption of Gaseous Emissions: Experiment and Modeling

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27640%2F23%3A10251586" target="_blank" >RIV/61989100:27640/23:10251586 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989100:27710/23:10251586 RIV/61989100:27730/23:10251586

Výsledek na webu

<a href="https://www.mdpi.com/2079-4991/13/4/724" target="_blank" >https://www.mdpi.com/2079-4991/13/4/724</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/nano13040724" target="_blank" >10.3390/nano13040724</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Effects of Structure and Composition of Adsorbents on Competitive Adsorption of Gaseous Emissions: Experiment and Modeling

Popis výsledku v původním jazyce

Dangerous gases arising from combustion processes must be removed from the air simply and cheaply, e.g., by adsorption. This work is focused on competitive adsorption experiments and force field-based molecular modeling of the interactions at the molecular level. Emission gas, containing CO, NO, SO2, and CO2, was adsorbed on activated carbon, clay mineral, silicon dioxide, cellulose, or polypropylene at two different temperatures. At 20 oC, activated carbon had the highest NO and SO2 adsorption capacity (120.83 and 3549.61 µg/g, respectively). At 110 oC, the highest NO and SO2 adsorption capacity (6.20 and 1182.46 µg/g, respectively) was observed for clay. CO was adsorbed very weakly, CO2 not at all. SO2 was adsorbed better than NO, which correlated with modeling results showing positive influence of carboxyl and hydroxyl functional groups on the adsorption. In addition to the wide range of adsorbents, the main novelty of this study is the modeling strategy enabling the simulation of surfaces with pores of controllable sizes and shapes, and the agreement of the results achieved by this strategy with the results obtained by more computationally demanding methods. Moreover, the agreement with experimental data shows the modeling strategy to be a valuable tool for further adsorption studies.

Název v anglickém jazyce

Effects of Structure and Composition of Adsorbents on Competitive Adsorption of Gaseous Emissions: Experiment and Modeling

Popis výsledku anglicky

Dangerous gases arising from combustion processes must be removed from the air simply and cheaply, e.g., by adsorption. This work is focused on competitive adsorption experiments and force field-based molecular modeling of the interactions at the molecular level. Emission gas, containing CO, NO, SO2, and CO2, was adsorbed on activated carbon, clay mineral, silicon dioxide, cellulose, or polypropylene at two different temperatures. At 20 oC, activated carbon had the highest NO and SO2 adsorption capacity (120.83 and 3549.61 µg/g, respectively). At 110 oC, the highest NO and SO2 adsorption capacity (6.20 and 1182.46 µg/g, respectively) was observed for clay. CO was adsorbed very weakly, CO2 not at all. SO2 was adsorbed better than NO, which correlated with modeling results showing positive influence of carboxyl and hydroxyl functional groups on the adsorption. In addition to the wide range of adsorbents, the main novelty of this study is the modeling strategy enabling the simulation of surfaces with pores of controllable sizes and shapes, and the agreement of the results achieved by this strategy with the results obtained by more computationally demanding methods. Moreover, the agreement with experimental data shows the modeling strategy to be a valuable tool for further adsorption studies.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10400 - Chemical sciences

Projekt

<a href="/cs/project/EF19_073%2F0016945" target="_blank" >EF19_073/0016945: Doktorská grantová soutěž VŠB - TU Ostrava</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2023

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Nanomaterials

ISSN

2079-4991

e-ISSN

2079-4991

Svazek periodika

13

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

17

Strana od-do

1-17

Kód UT WoS článku

000941770500001

EID výsledku v databázi Scopus

2-s2.0-85149038553